Abstract
Spearman non-parametric correlation coefficients obtained by comparison of the rank order of Hammett σp-parameters and the value of AM1 and PM3 derived molecular electrostatic potentials calculated for a range of para-substituted benzoic acids and amines show a chemically significant three-dimensional spatial distribution; the correlation is best for PM3, is improved for carboxylic acids by the inclusion of a solvent water molecule and is substantially decreased if point-charge derived electrostatic potentials are employed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
